6-[(2,6-dimethyl-4H-thiopyran-4-yl)methyl]-2-methyl-1,4-dihydropyrimidine

C13H18N2S — CID 163806891

IUPAC6-[(2,6-dimethyl-4H-thiopyran-4-yl)methyl]-2-methyl-1,4-dihydropyrimidine
SMILESCC1=CC(CC2=CCN=C(C)N2)C=C(C)S1
InChIInChI=1S/C13H18N2S/c1-9-6-12(7-10(2)16-9)8-13-4-5-14-11(3)15-13/h4,6-7,12H,5,8H2,1-3H3,(H,14,15)
InChIKeyNJTXWAFZGZAAEI-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.45
Rot. Bonds2

About 6-[(2,6-dimethyl-4H-thiopyran-4-yl)methyl]-2-methyl-1,4-dihydropyrimidine

6-[(2,6-dimethyl-4H-thiopyran-4-yl)methyl]-2-methyl-1,4-dihydropyrimidine (PubChem CID 163806891) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 6-[(2,6-dimethyl-4H-thiopyran-4-yl)methyl]-2-methyl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name6-[(2,6-dimethyl-4H-thiopyran-4-yl)methyl]-2-methyl-1,4-dihydropyrimidine
PubChem CID163806891
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name6-[(2,6-dimethyl-4H-thiopyran-4-yl)methyl]-2-methyl-1,4-dihydropyrimidine
SMILESCC1=CC(CC2=CCN=C(C)N2)C=C(C)S1
InChIInChI=1S/C13H18N2S/c1-9-6-12(7-10(2)16-9)8-13-4-5-14-11(3)15-13/h4,6-7,12H,5,8H2,1-3H3,(H,14,15)
InChIKeyNJTXWAFZGZAAEI-UHFFFAOYSA-N
XLogP3.45
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dimethyl-4H-thiopyran-4-yl)methyl]-2-methyl-1,4-dihydropyrimidine?
The IUPAC name of 6-[(2,6-dimethyl-4H-thiopyran-4-yl)methyl]-2-methyl-1,4-dihydropyrimidine (CID 163806891) is 6-[(2,6-dimethyl-4H-thiopyran-4-yl)methyl]-2-methyl-1,4-dihydropyrimidine.
What is the SMILES notation for 6-[(2,6-dimethyl-4H-thiopyran-4-yl)methyl]-2-methyl-1,4-dihydropyrimidine?
The canonical SMILES for 6-[(2,6-dimethyl-4H-thiopyran-4-yl)methyl]-2-methyl-1,4-dihydropyrimidine is CC1=CC(CC2=CCN=C(C)N2)C=C(C)S1.
What is the InChIKey of 6-[(2,6-dimethyl-4H-thiopyran-4-yl)methyl]-2-methyl-1,4-dihydropyrimidine?
The InChIKey is NJTXWAFZGZAAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-9-6-12(7-10(2)16-9)8-13-4-5-14-11(3)15-13/h4,6-7,12H,5,8H2,1-3H3,(H,14,15).
What are the key properties of 6-[(2,6-dimethyl-4H-thiopyran-4-yl)methyl]-2-methyl-1,4-dihydropyrimidine?
6-[(2,6-dimethyl-4H-thiopyran-4-yl)methyl]-2-methyl-1,4-dihydropyrimidine has a molecular weight of 234.37 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-dimethyl-4H-thiopyran-4-yl)methyl]-2-methyl-1,4-dihydropyrimidine is sourced from PubChem (CID 163806891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).